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	hartrees
Energy at 0K	-169.721710
Energy at 298.15K	-169.726122
HF Energy	-169.721710
Nuclear repulsion energy	74.970515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3407	3265	3.11
2	A	3180	3048	31.50
3	A	3085	2957	31.35
4	A	1558	1493	3.70
5	A	1373	1316	23.49
6	A	1307	1252	34.79
7	A	1267	1214	12.53
8	A	1209	1159	1.04
9	A	1093	1048	11.62
10	A	975	934	17.43
11	A	934	896	27.35
12	A	803	770	6.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.701	-0.303	0.016
N2	-0.712	-0.471	-0.162
O3	-0.074	0.855	0.022
H4	1.166	-0.579	0.966
H5	1.314	-0.478	-0.869
H6	-1.110	-0.664	0.765

	C1	N2	O3	H4	H5	H6
C1		1.4345	1.3935	1.0927	1.0906	1.9932
N2	1.4345		1.4826	2.1932	2.1455	1.0271
O3	1.3935	1.4826		2.1179	2.1202	1.9831
H4	1.0927	2.1932	2.1179		1.8441	2.2863
H5	1.0906	2.1455	2.1202	1.8441		2.9290
H6	1.9932	1.0271	1.9831	2.2863	2.9290

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.041	C1	N2	H6	106.970
C1	O3	N2	59.740	N2	C1	O3	63.220
N2	C1	H4	119.805	N2	C1	H5	115.680
O3	C1	H4	116.307	O3	C1	H5	116.668
O3	N2	H6	102.895	H4	C1	H5	115.258

All results from a given calculation for CNOH₃ (1,2-oxaziridine)

using model chemistry: B3PW91/6-31G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.104
2	N	-0.302
3	O	-0.372
4	H	0.133
5	H	0.150
6	H	0.287

	x	y	z	Total
	1.242	-1.618	1.520	2.544
CHELPG
AIM
ESP

	x	y	z
x	3.547	-0.029	-0.159
y	-0.029	2.690	-0.129
z	-0.159	-0.129	2.694

<r²>	33.076
(<r²>)^1/2	5.751

All results from a given calculation for CNOH3 (1,2-oxaziridine)

using model chemistry: B3PW91/6-31G**

States and conformations

All results from a given calculation for CNOH₃ (1,2-oxaziridine)